N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide

C32H32Cl2N2O3 — CID 133204413

IUPACN-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12
InChIInChI=1S/C32H32Cl2N2O3/c1-2-3-19-35-32(38)29(20-23-11-5-4-6-12-23)36(21-26-27(33)16-10-17-28(26)34)31(37)22-39-30-18-9-14-24-13-7-8-15-25(24)30/h4-18,29H,2-3,19-22H2,1H3,(H,35,38)
InChIKeyJQLRWOBUPRIZSR-UHFFFAOYSA-N
MW563.53 g/mol
LogP7.08
Rot. Bonds12

About N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide

N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide (PubChem CID 133204413) has the molecular formula C32H32Cl2N2O3 and a molecular weight of 563.53 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
PubChem CID133204413
Molecular FormulaC32H32Cl2N2O3
Molecular Weight563.53 g/mol
Exact Mass562.18
IUPAC NameN-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12
InChIInChI=1S/C32H32Cl2N2O3/c1-2-3-19-35-32(38)29(20-23-11-5-4-6-12-23)36(21-26-27(33)16-10-17-28(26)34)31(37)22-39-30-18-9-14-24-13-7-8-15-25(24)30/h4-18,29H,2-3,19-22H2,1H3,(H,35,38)
InChIKeyJQLRWOBUPRIZSR-UHFFFAOYSA-N
XLogP7.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133204390
N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133258903
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 100686634
N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133152979
(2S)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100705947
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207336
(2R)-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-propylbutanamide
CID 100602033
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100705144
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133204384
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100704187
2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenyl-N-propylpropanamide
CID 132621350
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133204411

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide (CID 133204413) is N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12.
What is the InChIKey of N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?
The InChIKey is JQLRWOBUPRIZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N2O3/c1-2-3-19-35-32(38)29(20-23-11-5-4-6-12-23)36(21-26-27(33)16-10-17-28(26)34)31(37)22-39-30-18-9-14-24-13-7-8-15-25(24)30/h4-18,29H,2-3,19-22H2,1H3,(H,35,38).
What are the key properties of N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?
N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide has a molecular weight of 563.53 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 133204413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).